From owner-chemistry "-at-" ccl.net Thu Jan 28 13:30:01 2010
From: "Jimmy Stewart MrMOPAC:openmopac.net" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: How to get the integral<d(x2-y2)|d(x2-y2)> from <d(x2)|d(x2) a
Message-Id: <-41129-100128131622-25709-av8WFMVL7/HM2T0v22/sZA##server.ccl.net>
X-Original-From: Jimmy Stewart <MrMOPAC]|[openmopac.net>
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Date: Thu, 28 Jan 2010 10:45:41 -0700
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Sent to CCL by: Jimmy Stewart [MrMOPAC],[openmopac.net]

>
>
>For d function, I want to calculate the molecular integral of five 
>spherical harmonic function (dxy, dyz, dxz, d(x^2-y^2), dz^2 from that of 
>six cartesian function (dxy, dxz, dyz, dx^2, dy^2, and dz^2). So, I think 
>I need the relationship between (d(x^2-y^2) and dz^2) and (dx^2, dy^2, and 
>dz^2)


Some notes on this might be of help.  Please see:

http://openmopac.net/manual/real_spherical_harmonics.html

For complex harmonics, see:

http://openmopac.net/manual/complex_spherical_harmonics.html

and for "f" only:

http://openmopac.net/manual/spherical_harmonic_relationships.html

Jimmy




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